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4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone
KEHHK · KETOKETAL · -dione Monoethyl) · BICYCLOHEXYL-4,4'-DI · ChloramphenicolLevoBp2000 · BICYCLOHEXANE-4,4''-DIONE · Dicyclohexanone glycol monoketal · Ketoketal( Bicyclohexane-4,4´4,4'-bicyclohexone monoethyleneacetal
Identifikatoren & physikalische Daten
| CAS No. | 56309-94-5 |
|---|---|
| Summenformel | C14H22O3 |
| Durchschnittliche Molmasse | 238,32 g/mol |
| Monoisotopische Masse | 238,15689456 g/mol |
| SMILES | O=C1CCC(C2CCC3(CC2)OCCO3)CC1 |
| InChIKey | ZNWLFTSPNBLXGL-UHFFFAOYSA-N |
| PubChem CID | 810913 |
| ChEMBL | CHEMBL5307540 |
| EC No. | 423-860-2 |
| DTXSID | DTXSID10355639 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 274 |
| Schmelzpunkt | 100.0 to 104.0 °C |
| Siedepunkt | 365.4±42.0 °C(Predicted) |
| Dichte | 1.11±0.1 g/cm3(Predicted) |
| Dampfdruck | 0.064Pa at 20℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2 |
| InChIKey | ZNWLFTSPNBLXGL-UHFFFAOYSA-N |
| SMILES | C1(=O)CCC(C2CCC3(OCCO3)CC2)CC1 |
| LogP (Verteilungskoeffizient) | 1.8 at 20℃ |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
|---|---|
| Regulatorische Informationen | Status: Active Update: 10-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30173 |
| Hazard Classes and Categories | Skin Sens. 1 (100%)Skin sensitisation - category 1 |
| Zollcode | 2932.99.9090 |
Anwendungen & Verwendung
Verwenden
Ketoketal is used as a pharmaceutical intermediate.